(3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhex-5-en-3-ol

C21H37NO2 — CID 11256153

IUPAC(3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhex-5-en-3-ol
SMILESC=CCN1[C@H]([C@](O)(CC=C)C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C21H37NO2/c1-8-12-21(23,15(3)4)19-22(13-9-2)20(6,7)17-11-10-16(5)14-18(17)24-19/h8-9,15-19,23H,1-2,10-14H2,3-7H3/t16-,17-,18-,19+,21+/m1/s1
InChIKeyIYACGJOKSXEGPJ-TYZHSBRISA-N
MW335.53 g/mol
LogP4.38
Rot. Bonds6

About (3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhex-5-en-3-ol

(3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhex-5-en-3-ol (PubChem CID 11256153) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is (3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhex-5-en-3-ol.

Molecular Properties

Compound Name(3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhex-5-en-3-ol
PubChem CID11256153
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Name(3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhex-5-en-3-ol
SMILESC=CCN1[C@H]([C@](O)(CC=C)C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C21H37NO2/c1-8-12-21(23,15(3)4)19-22(13-9-2)20(6,7)17-11-10-16(5)14-18(17)24-19/h8-9,15-19,23H,1-2,10-14H2,3-7H3/t16-,17-,18-,19+,21+/m1/s1
InChIKeyIYACGJOKSXEGPJ-TYZHSBRISA-N
XLogP4.38
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhex-5-en-3-ol?
The IUPAC name of (3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhex-5-en-3-ol (CID 11256153) is (3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhex-5-en-3-ol.
What is the SMILES notation for (3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhex-5-en-3-ol?
The canonical SMILES for (3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhex-5-en-3-ol is C=CCN1[C@H]([C@](O)(CC=C)C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C.
What is the InChIKey of (3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhex-5-en-3-ol?
The InChIKey is IYACGJOKSXEGPJ-TYZHSBRISA-N. The full InChI is InChI=1S/C21H37NO2/c1-8-12-21(23,15(3)4)19-22(13-9-2)20(6,7)17-11-10-16(5)14-18(17)24-19/h8-9,15-19,23H,1-2,10-14H2,3-7H3/t16-,17-,18-,19+,21+/m1/s1.
What are the key properties of (3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhex-5-en-3-ol?
(3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhex-5-en-3-ol has a molecular weight of 335.53 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylhex-5-en-3-ol is sourced from PubChem (CID 11256153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).